4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

C12H10BrClN2O3S — CID 155560330

IUPAC4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(Br)cc2Cl)o1
InChIInChI=1S/C12H10BrClN2O3S/c13-7-3-4-8(9(14)6-7)11-15-16-12(19-11)20-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,17,18)
InChIKeyHOVBHUAIBIRKBH-UHFFFAOYSA-N
MW377.65 g/mol
LogP4.11
Rot. Bonds6

About 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 155560330) has the molecular formula C12H10BrClN2O3S and a molecular weight of 377.65 g/mol. Its IUPAC name is 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID155560330
Molecular FormulaC12H10BrClN2O3S
Molecular Weight377.65 g/mol
Exact Mass375.93
IUPAC Name4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(Br)cc2Cl)o1
InChIInChI=1S/C12H10BrClN2O3S/c13-7-3-4-8(9(14)6-7)11-15-16-12(19-11)20-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,17,18)
InChIKeyHOVBHUAIBIRKBH-UHFFFAOYSA-N
XLogP4.11
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.65
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 155560330) is 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1nnc(-c2ccc(Br)cc2Cl)o1.
What is the InChIKey of 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is HOVBHUAIBIRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O3S/c13-7-3-4-8(9(14)6-7)11-15-16-12(19-11)20-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,17,18).
What are the key properties of 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 377.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 155560330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).